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Cyclobutanamine, Hydrochloride (1:1)
CAS: 6291-01-6 | C4H10ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6291-01-6
Molecular Formula:
C4H10ClN
Molecular Weight:
107.584 g/mol
Names and Synonyms:
Cyclobutanamine, Hydrochloride (1:1)
Cyclobutanamine, hydrochloride (1:1)
Cyclobutylamine, hydrochloride
Cyclobutanamine, hydrochloride
Cyclobutylammonium chloride
Identifiers:
SMILES:
Cl.NC1CCC1
InChI:
InChI=1S/C4H9N.ClH/c5-4-2-1-3-4;/h4H,1-3,5H2;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 107.58 g/mol | Legacy Database |
| cas-canonical-smile | Cl.NC1CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N.ClH/c5-4-2-1-3-4;/h4H,1-3,5H2;1H None | Legacy Database |
| cas-inchi-key | InChIKey=NFAZOGXQOWEWBM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 181-183 °C None | Legacy Database |
| cas-name | Cyclobutanamine, hydrochloride (1:1) None | Legacy Database |
| LogP | 0.9194 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 107.584 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.05017699999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.074399999999994 | RDKit |
